GENERAL INFO

Title: 000244207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -743.269251789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8110 -2.0907 -2.4666 8.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9897 -92.0681 -92.9400 -1.6465 -0.0869 0.3906

JOB |

Energies

Energy Value Units
SCF Done: -743.269308190 Eh
Zero-point correction 0.205559 Eh
Thermal correction to Energy 0.219128 Eh
Thermal correction to Enthalpy 0.220072 Eh
Thermal correction to Gibbs Free Energy 0.163909 Eh
Sum of electronic and zero-point Energies -743.063749 Eh
Sum of electronic and thermal Energies -743.050180 Eh
Sum of electronic and thermal Enthalpies -743.049236 Eh
Sum of electronic and thermal Free Energies -743.105400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5322 -3.8365 -0.1734 8.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2874 -91.7739 -92.8175 0.2911 -0.0288 0.2564

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